5-((4,5-Dihydro-3-methyl-5-oxo-1-(4-((2-(sulphooxy)ethyl)sulphonyl)phenyl)-1H-pyrazol-4-yl)azo)-2,4-dimethoxybenzenesulphonic acid, sodium salt
기본 정보
- CAS
85567-13-1- 표준 SMILES
COc1cc(OC)c(S(=O)(=O)[O-])cc1N=NC1C(=O)N(c2ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc2)N=C1C.[Na+].[Na+]- InChIKey
JWQRGQGNTNAGPH-UHFFFAOYSA-L- 분자식
- C20H20N4Na2O12S3
- 평균 분자량
- 650.6 g/mol
- 단동위원소 질량
- 650.00352417
개요
See other relationships...
이름 및 식별자
- 우선 이름
- 5-((4,5-Dihydro-3-methyl-5-oxo-1-(4-((2-(sulphooxy)ethyl)sulphonyl)phenyl)-1H-pyrazol-4-yl)azo)-2,4-dimethoxybenzenesulphonic acid, sodium salt
- IUPAC
- disodium;2,4-dimethoxy-5-[[3-methyl-5-oxo-1-[4-(2-sulfonatooxyethylsulfonyl)phenyl]-4H-pyrazol-4-yl]diazenyl]benzenesulfonate
- 영어명
- 5-[[4,5-dihydro-3-methyl-5-oxo-1-[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]-1H-pyrazol-4-yl]azo]-2,4-dimethoxybenzenesulphonic acid, sodium salt
- 분자식
- C20H20N4Na2O12S3
- 분자량
- 650.56694
이름 및 동의어
85567-13-1EINECS 287-725-85-((4,5-Dihydro-3-methyl-5-oxo-1-(4-((2-(sulphooxy)ethyl)sulphonyl)phenyl)-1H-pyrazol-4-yl)azo)-2,4-dimethoxybenzenesulphonic acid, sodium saltJWQRGQGNTNAGPH-UHFFFAOYSA-LDTXSID501006131Disodium 2,4-dimethoxy-5-[(3-methyl-5-oxo-1-{4-[2-(sulfonatooxy)ethanesulfonyl]phenyl}-4,5-dihydro-1H-pyrazol-4-yl)diazenyl]benzene-1-sulfonate5-[[4,5-dihydro-3-methyl-5-oxo-1-[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]-1H-pyrazol-4-yl]azo]-2,4-dimethoxybenzenesulphonic acid, sodium salt5-[[[4,5-Dihydro-3-methyl-5-oxo-1-[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]-1H-pyrazole]-4-yl]azo]-2,4-dimethoxybenzenesulfonic acid/sodium,(1:x) salt
데이터베이스 식별자
- CAS
85567-13-1- PubChem CID
- 56842646
- DTXSID
DTXSID501006131- EC Number
- 287-725-8
물성
구조 계산 물성
- 극성 표면적
- 259 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 15
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 41
- 형식 전하
- 0
- 복잡도
- 1,230
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